Crystallography Open Database

Information card for entry 2242773

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Structure parameters

Chemical name	Tetrakis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)manganese(II)
Formula	C50 H36 Mn N6 O4 S2
Calculated formula	C50 H36 Mn N6 O4 S2
SMILES	[Mn](N=C=S)([n]1ccc(cc1)C(=O)c1ccccc1)([n]1ccc(cc1)C(=O)c1ccccc1)(N=C=S)([n]1ccc(cc1)C(=O)c1ccccc1)[n]1ccc(cc1)C(=O)c1ccccc1
Title of publication	Tetrakis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)manganese(II)
Authors of publication	Wellm, Carsten; Näther, Christian
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	12
Pages of publication	1899 - 1902
a	9.1463 ± 0.0006 Å
b	20.999 ± 0.0011 Å
c	11.2177 ± 0.0007 Å
α	90°
β	90.493 ± 0.007°
γ	90°
Cell volume	2154.4 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
212318 (current)	2018-12-04	cif/ hkl/ Adding structures of 2242773 via cif-deposit CGI script.	2242773.cif 2242773.hkl